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Molecule
Pentanoic Acid, 5-Chloro-5-Oxo-, Ethyl Ester
CAS: 5205-39-0 · C7H11ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5205-39-0
- Molecular Formula
- C7H11ClO3
- Molecular Mass
- 178.61 g/mol
Identifiers
CAS Registry Number
5205-39-0
SMILES
CCOC(=O)CCCC(=O)Cl
InChI Key
KKJAQUGGQMCNJY-UHFFFAOYSA-N
InChI
InChI=1S/C7H11ClO3/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3
Names and Synonyms
- Pentanoic Acid, 5-Chloro-5-Oxo-, Ethyl Ester Systematic Name
- Pentanoic acid, 5-chloro-5-oxo-, ethyl ester Synonym
- Butyric acid, 4-(chloroformyl)-, ethyl ester Synonym
- γ-Carbethoxybutyryl chloride Synonym
- Ethyl 4-(chloroformyl)butyrate Synonym
- Ethyl 4-(chloroformyl)butanoate Synonym
- Glutaric acid ethyl ester chloride Synonym
- Ethyl glutaroyl chloride Synonym
- Ethyl glutaric acid chloride Synonym
- NSC 249814 Synonym
- Ethyl 5-chloro-5-oxopentanoate Synonym
- Ethyl glutaryl chloride Synonym
- 5-Chloro-5-oxopentanoic acid ethyl ester Synonym
- 4-Chlorocarbonylbutyric acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.61 g/mol | CAS Common Chemistry |
| 178.615 g/mol | RDKit | |
| 178.612 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)CCCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H11ClO3/c1-2-11-7(10)5-3-4-6(8)9/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KKJAQUGGQMCNJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentanoic acid, 5-chloro-5-oxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.4852 | RDKit |
| Molar Refractivity | 41.344000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 178.039671892 g/mol | RDKit |
| Boiling Point | 110 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 178.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11ClO3.
